Geometry & MOs

Info

ID:

440817

PubChem CID:

135231651

Reduced:

FO4N6C24H27 (1)

Stoich.:

AB4C6D24E27 (1)

Weight, g/mol:

487.305959

ΔHf, kcal/mol:

-76.78

Dipole, Da:

3.73

IP(EA), eV:

 -8.98(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4-tert-butylphenyl)methyl (3Z)-5-methyl-N-methylidene-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carbohydrazonate

Drug info:

PubChemData

Smile

CC1=NC(=NN1CC2=CN(C(=O)C=C2)CCCOC)C3=NC(=NO3)C4=CC=C(C=C4)OC(C)(C)F

DOS

IR

Vibrations